Abstract Ab initio calculations were used to study the adsorption mechanism of Pt monolayer on oppositely polarized BiAlO3 (0 0 0 1) surfaces. The results show that Pt monolayer deposited on both the negative and positive BiAlO3 (0 0 0 1) polar surfaces forms a satisfactory epitaxial layer. According to the adsorption sites and electronic properties, the Pt adatoms can be divided into two types: Three-fourths of Pt atoms are characterized by remarkable orbital hybridization and charge transfer with the underlying Bi cations and show strong anionic character. The remaining one-fourth of Pt adatoms displays different interaction with the BiAlO3 (0 0 0 1) substrate and has weak anionic feature. Moreover, for the BiAlO3 (0 0 0 1) substrate, the surface electronic properties are affected significantly because of the Pt overlayer. Our results present theoretical foundations for noble metals adsorbed onto the BiAlO3 (0 0 0 1) polar surfaces.

中文翻译：

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通过从头算计算研究 Pt 在相反极化的 BiAlO3 (0 0 0 1) 表面上的单层吸附

摘要 利用从头算计算研究了Pt 单分子层在相反极化的BiAlO3 (0 0 0 1) 表面上的吸附机理。结果表明，在负极和正极 BiAlO3 (0 0 0 1) 极性表面上沉积的 Pt 单层形成了令人满意的外延层。根据吸附位点和电子性质，Pt 吸附原子可分为两种类型：四分之三的 Pt 原子与下面的 Bi 阳离子具有显着的轨道杂化和电荷转移，并表现出强烈的阴离子特性。其余四分之一的 Pt 吸附原子与 BiAlO3 (0 0 0 1) 衬底显示出不同的相互作用，并具有弱阴离子特征。此外，对于 BiAlO3 (0 0 0 1) 衬底，由于 Pt 覆盖层，其表面电子特性受到显着影响。